(4R)-3-[2-[(1-acetylpiperidin-4-yl)-aminoamino]acetyl]-1,3-thiazolidine-4-carbonitrile

C13H21N5O2S — CID 46883053

IUPAC(4R)-3-[2-[(1-acetylpiperidin-4-yl)-aminoamino]acetyl]-1,3-thiazolidine-4-carbonitrile
SMILESCC(=O)N1CCC(N(N)CC(=O)N2CSC[C@H]2C#N)CC1
InChIInChI=1S/C13H21N5O2S/c1-10(19)16-4-2-11(3-5-16)18(15)7-13(20)17-9-21-8-12(17)6-14/h11-12H,2-5,7-9,15H2,1H3/t12-/m1/s1
InChIKeyLLXDAYCEXXACPY-GFCCVEGCSA-N
MW311.41 g/mol
LogP-0.40
Rot. Bonds3

About (4R)-3-[2-[(1-acetylpiperidin-4-yl)-aminoamino]acetyl]-1,3-thiazolidine-4-carbonitrile

(4R)-3-[2-[(1-acetylpiperidin-4-yl)-aminoamino]acetyl]-1,3-thiazolidine-4-carbonitrile (PubChem CID 46883053) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is (4R)-3-[2-[(1-acetylpiperidin-4-yl)-aminoamino]acetyl]-1,3-thiazolidine-4-carbonitrile.

Molecular Properties

Compound Name(4R)-3-[2-[(1-acetylpiperidin-4-yl)-aminoamino]acetyl]-1,3-thiazolidine-4-carbonitrile
PubChem CID46883053
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC Name(4R)-3-[2-[(1-acetylpiperidin-4-yl)-aminoamino]acetyl]-1,3-thiazolidine-4-carbonitrile
SMILESCC(=O)N1CCC(N(N)CC(=O)N2CSC[C@H]2C#N)CC1
InChIInChI=1S/C13H21N5O2S/c1-10(19)16-4-2-11(3-5-16)18(15)7-13(20)17-9-21-8-12(17)6-14/h11-12H,2-5,7-9,15H2,1H3/t12-/m1/s1
InChIKeyLLXDAYCEXXACPY-GFCCVEGCSA-N
XLogP-0.40
TPSA93.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R)-3-[2-[(1-acetylpiperidin-4-yl)-aminoamino]acetyl]-1,3-thiazolidine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-[(1-acetylpiperidin-4-yl)-aminoamino]acetyl]-1,3-thiazolidine-4-carbonitrile?
The IUPAC name of (4R)-3-[2-[(1-acetylpiperidin-4-yl)-aminoamino]acetyl]-1,3-thiazolidine-4-carbonitrile (CID 46883053) is (4R)-3-[2-[(1-acetylpiperidin-4-yl)-aminoamino]acetyl]-1,3-thiazolidine-4-carbonitrile.
What is the SMILES notation for (4R)-3-[2-[(1-acetylpiperidin-4-yl)-aminoamino]acetyl]-1,3-thiazolidine-4-carbonitrile?
The canonical SMILES for (4R)-3-[2-[(1-acetylpiperidin-4-yl)-aminoamino]acetyl]-1,3-thiazolidine-4-carbonitrile is CC(=O)N1CCC(N(N)CC(=O)N2CSC[C@H]2C#N)CC1.
What is the InChIKey of (4R)-3-[2-[(1-acetylpiperidin-4-yl)-aminoamino]acetyl]-1,3-thiazolidine-4-carbonitrile?
The InChIKey is LLXDAYCEXXACPY-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H21N5O2S/c1-10(19)16-4-2-11(3-5-16)18(15)7-13(20)17-9-21-8-12(17)6-14/h11-12H,2-5,7-9,15H2,1H3/t12-/m1/s1.
What are the key properties of (4R)-3-[2-[(1-acetylpiperidin-4-yl)-aminoamino]acetyl]-1,3-thiazolidine-4-carbonitrile?
(4R)-3-[2-[(1-acetylpiperidin-4-yl)-aminoamino]acetyl]-1,3-thiazolidine-4-carbonitrile has a molecular weight of 311.41 g/mol, XLogP of -0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[(1-acetylpiperidin-4-yl)-aminoamino]acetyl]-1,3-thiazolidine-4-carbonitrile is sourced from PubChem (CID 46883053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).